1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-phenylthiourea

C23H39N4PS — CID 23908864

IUPAC1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-phenylthiourea
SMILESCC(C)(C)P(=NC(=S)Nc1ccccc1)(N1CCCCCC1)N1CCCCCC1
InChIInChI=1S/C23H39N4PS/c1-23(2,3)28(26-17-11-4-5-12-18-26,27-19-13-6-7-14-20-27)25-22(29)24-21-15-9-8-10-16-21/h8-10,15-16H,4-7,11-14,17-20H2,1-3H3,(H,24,29)
InChIKeyUFNMCYBGXUYQPY-UHFFFAOYSA-N
MW434.63 g/mol
LogP6.97
Rot. Bonds3

About 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-phenylthiourea

1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-phenylthiourea (PubChem CID 23908864) has the molecular formula C23H39N4PS and a molecular weight of 434.63 g/mol. Its IUPAC name is 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-phenylthiourea.

Molecular Properties

Compound Name1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-phenylthiourea
PubChem CID23908864
Molecular FormulaC23H39N4PS
Molecular Weight434.63 g/mol
Exact Mass434.26
IUPAC Name1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-phenylthiourea
SMILESCC(C)(C)P(=NC(=S)Nc1ccccc1)(N1CCCCCC1)N1CCCCCC1
InChIInChI=1S/C23H39N4PS/c1-23(2,3)28(26-17-11-4-5-12-18-26,27-19-13-6-7-14-20-27)25-22(29)24-21-15-9-8-10-16-21/h8-10,15-16H,4-7,11-14,17-20H2,1-3H3,(H,24,29)
InChIKeyUFNMCYBGXUYQPY-UHFFFAOYSA-N
XLogP6.97
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.63
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-(2-methoxyanilino)phenyl]thiourea
CID 4097207
1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]thiourea
CID 5207775
1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methylphenyl)thiourea
CID 4595013
(1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-phenylthiourea
CID 88785803
1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methoxyphenyl)thiourea
CID 23820411
1-benzyl-3-[[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]carbamothioylamino]thiourea
CID 4227182
(1Z)-1-[1-(2-oxopropyl)pyrrolidin-2-ylidene]-3-phenylthiourea
CID 21203743
N-phenyl-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 5101723
1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
CID 135676194
1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(2-methylphenyl)thiourea
CID 23986718
1-[anilino(phenyl)methylidene]-3-phenylthiourea
CID 2853502
N'-[2-(dimethylamino)-2-methylpropyl]-N-phenylpiperidine-1-carboximidamide
CID 111028734

Frequently Asked Questions

What is the IUPAC name of 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-phenylthiourea?
The IUPAC name of 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-phenylthiourea (CID 23908864) is 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-phenylthiourea.
What is the SMILES notation for 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-phenylthiourea?
The canonical SMILES for 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-phenylthiourea is CC(C)(C)P(=NC(=S)Nc1ccccc1)(N1CCCCCC1)N1CCCCCC1.
What is the InChIKey of 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-phenylthiourea?
The InChIKey is UFNMCYBGXUYQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N4PS/c1-23(2,3)28(26-17-11-4-5-12-18-26,27-19-13-6-7-14-20-27)25-22(29)24-21-15-9-8-10-16-21/h8-10,15-16H,4-7,11-14,17-20H2,1-3H3,(H,24,29).
What are the key properties of 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-phenylthiourea?
1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-phenylthiourea has a molecular weight of 434.63 g/mol, XLogP of 6.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-phenylthiourea is sourced from PubChem (CID 23908864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).